1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide

C27H29N3O3S — CID 38107052

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O3S/c1-28(2)34(32,33)25-11-12-26-23(17-25)14-16-30(26)27(31)22-9-7-20(8-10-22)18-29-15-13-21-5-3-4-6-24(21)19-29/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyGJMKTZQIPKUMGR-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 38107052) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
PubChem CID38107052
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O3S/c1-28(2)34(32,33)25-11-12-26-23(17-25)14-16-30(26)27(31)22-9-7-20(8-10-22)18-29-15-13-21-5-3-4-6-24(21)19-29/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyGJMKTZQIPKUMGR-UHFFFAOYSA-N
XLogP3.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide with MolForge

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Related Compounds

N,N-dimethyl-1-[4-(morpholin-4-ylsulfonylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 92646503
N-cyclopentyl-1-[4-(dimethylsulfamoyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 19164501
N,N-dimethyl-4-(5-morpholin-4-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 19258985
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
[4-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindole-1-carbonyl]phenyl]phenyl] acetate
CID 52527565
N,N-dimethyl-1-(3-phenylpropanoyl)-2,3-dihydroindole-5-sulfonamide
CID 26769525
N,N-diethyl-1-[4-(ethylsulfanylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 52696465
N,N-diethyl-1-[3-(pyrrolidin-1-ylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 60560523
2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone
CID 38106390
N,N-dimethyl-1-[1-[(4-methylphenyl)methyl]piperidine-3-carbonyl]-2,3-dihydroindole-5-sulfonamide
CID 43926350
1-[4-(diethylamino)benzoyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 112800385
N,N-diethyl-1-(4-methoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 46636161

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide (CID 38107052) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is GJMKTZQIPKUMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-28(2)34(32,33)25-11-12-26-23(17-25)14-16-30(26)27(31)22-9-7-20(8-10-22)18-29-15-13-21-5-3-4-6-24(21)19-29/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 475.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 38107052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).